Dataset

Asiatic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003821 contains the MS2 mass spectrum of Asiatic acid with the InChIkey JXSVIVRDWWRQRT-UYDOISQJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI Key JXSVIVRDWWRQRT-UYDOISQJSA-N
Molecular Formula C30H48O5
Exact Mass 488.350 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003821
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ASIATIC ACID rxnorm
    HY-N0194 MedChemExpress
    50241487 BindingDB
    J11.338G Nikkaji
    CHEMBL404313 ChEMBL
    C08617 KEGG Ligand
    0AS PDBe
    56310577 PubChem: Drugs of the Future
    60028577 NMRShiftDB
    PD019446 ProbesDrugs
    15406443 PubChem: Thomson Pharma
    Asiatic-acid Selleck
    9PA5A687X5 FDA SRS
    10141777 eMolecules
    30152166 eMolecules
    147261 Brenda
    DB14054 DrugBank
    MTBLC2873 Metabolights
    ZINC000008221271 ZINC
    CB5109340 ChemicalBook
    2873 ChEBI
    119034 PubChem
    SCHEMBL3285999 SureChEMBL
    MCULE-1974040943 Mcule
    The data in this table is sourced from UniChem at EBI.